GENERAL INFO

Title: /Cluster_PBE0-D3 I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314107
Program: Gaussian 16 ES64L-G16RevC.01
Author: Le, Hiep
Formula: C41H42O33Zr6
Calculation type: Single point Structure
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4347.38087036 Eh
Zero-point correction 0.840826 Eh
Thermal correction to Energy 0.917724 Eh
Thermal correction to Enthalpy 0.918668 Eh
Thermal correction to Gibbs Free Energy 0.735688 Eh
Sum of electronic and zero-point Energies -4346.540044 Eh
Sum of electronic and thermal Energies -4346.463147 Eh
Sum of electronic and thermal Enthalpies -4346.462202 Eh
Sum of electronic and thermal Free Energies -4346.645182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8362 6.1585 2.0574 6.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.7467 -512.5347 -519.8791 0.6030 2.6247 -2.3050

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